2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile

C7H11NO2S — CID 130349805

IUPAC2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile
SMILESC=CC(C)(C)S(=O)(=O)CC#N
InChIInChI=1S/C7H11NO2S/c1-4-7(2,3)11(9,10)6-5-8/h4H,1,6H2,2-3H3
InChIKeyGUTGUOZKAIKRFB-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.89
Rot. Bonds3

About 2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile

2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile (PubChem CID 130349805) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile
PubChem CID130349805
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile
SMILESC=CC(C)(C)S(=O)(=O)CC#N
InChIInChI=1S/C7H11NO2S/c1-4-7(2,3)11(9,10)6-5-8/h4H,1,6H2,2-3H3
InChIKeyGUTGUOZKAIKRFB-UHFFFAOYSA-N
XLogP0.89
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-(2-methylbut-3-en-2-ylsulfonyl)ethyl]silane
CID 45034584
2-(1,1-dichloropropylsulfonyl)acetonitrile
CID 141474593
(3S)-3-hydroxy-3-methylpent-4-enenitrile
CID 11491924
3-hydroxy-3-methylpent-4-enenitrile
CID 12522362
2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile
CID 14919868
2-methyl-N-(trifluoromethylsulfonyl)but-3-ene-2-sulfonamide
CID 123826601
N-(2-cyanopropan-2-yl)propane-1-sulfonamide
CID 61127904
2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid
CID 174311742
1-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)methanesulfonamide
CID 79387334
5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile
CID 129081827
4-(2-methylbut-3-en-2-yloxy)butanenitrile
CID 174641186
2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile
CID 139661291

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile?
The IUPAC name of 2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile (CID 130349805) is 2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile?
The canonical SMILES for 2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile is C=CC(C)(C)S(=O)(=O)CC#N.
What is the InChIKey of 2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile?
The InChIKey is GUTGUOZKAIKRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-4-7(2,3)11(9,10)6-5-8/h4H,1,6H2,2-3H3.
What are the key properties of 2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile?
2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile has a molecular weight of 173.24 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile is sourced from PubChem (CID 130349805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).